66882210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 10 1 1 1 2 2 3 3 4 5 6 7 8 9 9 9 10 11 11 11 12 12 13 14 15 15 15 16 16 17 17 17 18 19 19 20 21 22 22 23 26 27 27 27 28 28 28 29 29 29 12 16 24 28 25 29 24 10 10 25 26 18 26 38 13 13 14 15 14 19 20 30 24 31 32 21 22 18 21 25 23 20 33 34 35 23 36 37 27 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 5.4641 6.3301 2.866 5.4641 9.7942 8.9282 3.732 7.1962 5.4641 8.9282 7.1962 6.3301 8.0622 6.3301 7.1962 5.4641 4.5981 5.4641 7.1962 8.0622 4.5981 6.3301 6.3301 6.3301 3.732 6.3301 6.3301 5.4641 2 5.7932 7.4082 7.8067 7.1962 8.5991 4.0611 6.8671 6.8671 4.9272 6.9501 6.3301 5.7101 5.1541 4.9272 5.7741 2.31 1.4631 1.69 -0.25 -4.75 2.25 -3.25 -1.75 -3.25 3.75 3.75 3.75 -2.25 -2.25 -0.75 -1.75 -1.75 -3.25 0.75 2.25 2.75 -0.25 -0.75 1.25 1.25 2.25 -3.75 2.75 4.25 5.25 -5.25 2.75 -2.06 -3.8326 -3.1423 0.37 -0.44 0.94 0.94 2.56 4.06 5.25 5.87 5.25 -4.7131 -5.56 -5.7869 3.2869 3.06 2.2131 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 16 16 17 17 18 19 22 13 14 14 19 20 21 22 18 21 23 20 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00000000000000000000000000000000000000306000000000000000014000001E00140000000C0C81980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8639A8E6D411C8E9C7FEECBCCE00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-acetamido-5-[3-(2-methoxy-2-oxo-ethyl)-4-nitro-phenoxy]benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-5-[3-(2-methoxy-2-oxoethyl)-4-nitrophenoxy]benzoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-acetamido-5-[3-(2-methoxy-2-oxoethyl)-4-nitrophenoxy]benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-acetamido-5-[3-(2-methoxy-2-oxoethyl)-4-nitrophenoxy]benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-acetamido-5-[3-(2-methoxy-2-oxidanylidene-ethyl)-4-nitro-phenoxy]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-5-[3-(2-keto-2-methoxy-ethyl)-4-nitro-phenoxy]benzoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H18N2O8/c1-11(22)20-16-6-4-14(10-15(16)19(24)28-3)29-13-5-7-17(21(25)26)12(8-13)9-18(23)27-2/h4-8,10H,9H2,1-3H3,(H,20,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MUHTVEAINUQYOF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.10631554 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H18N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=C(C=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])CC(=O)OC)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=C(C=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])CC(=O)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.10631554 29 0 0 0 0 0 0 0 1 -1